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[(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

PubChem CID: 11092923

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Topological Polar Surface Area 231.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 853.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -2.0
Molecular Formula C24H32O15
Prediction Swissadme 0.0
Inchi Key ZIUKDKVKRXUKAP-LUFLMYNCSA-N
Fcsp3 0.5833333333333334
Logs -1.625
Rotatable Bond Count 12.0
Logd -0.453
Compound Name [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 560.174
Formal Charge 0.0
Monoisotopic Mass 560.174
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 560.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -1.4084771538461571
Inchi InChI=1S/C24H32O15/c1-11(26)35-8-15-18(29)20(31)21(32)23(37-15)39-24(10-25)22(33)19(30)16(38-24)9-36-17(28)6-4-12-3-5-13(27)14(7-12)34-2/h3-7,15-16,18-23,25,27,29-33H,8-10H2,1-2H3/b6-4+/t15-,16-,18-,19-,20+,21-,22+,23-,24+/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Poilanei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dasymaschalon Sootepense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dictyoloma Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Euonymus Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Felicia Erigeroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Guatteria Melosma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lupinus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saccharum Spontaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Securinega Melanthesoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tsuga Mertensiana (Plant) Rel Props:Source_db:cmaup_ingredients
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